Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals

摘要

A recent tight-binding scheme provides a method for extending the results offirst principles calculations to regimes involving $10^2 - 10^3$ atoms in aunit cell. The method uses an analytic set of two-center, non-orthogonaltight-binding parameters, on-site terms which change with the localenvironment, and no pair potential. The free parameters in this method arechosen to simultaneously fit band structures and total energies from a set offirst-principles calculations for monatomic fcc and bcc crystals. To check theaccuracy of this method we evaluate structural energy differences, elasticconstants, vacancy formation energies, and surface energies, comparing tofirst-principles calculations and experiment. In most cases there is goodagreement between this theory and experiment. We present a detailed account ofthe method, a complete set of tight-binding parameters, and results fortwenty-nine of the alkaline earth, transition and noble metals.